REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ata_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENLRKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.588 174.600 -0.021 0.000 1.055 96 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 96 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 97 V N 3.311 123.218 119.914 -0.011 0.000 2.656 97 V HA 0.629 4.750 4.120 0.002 0.000 0.307 97 V C -2.514 173.577 176.094 -0.005 0.000 1.051 97 V CA -1.474 60.823 62.300 -0.004 0.000 0.893 97 V CB 1.408 33.236 31.823 0.008 0.000 0.999 97 V HN 0.692 nan 8.190 nan 0.000 0.426 98 P HA 0.190 nan 4.420 nan 0.000 0.271 98 P C -0.267 177.041 177.300 0.012 0.000 1.216 98 P CA 0.059 63.158 63.100 -0.000 0.000 0.776 98 P CB 0.557 32.254 31.700 -0.006 0.000 0.881 99 S N 1.146 116.861 115.700 0.024 0.000 2.562 99 S HA 0.029 4.500 4.470 0.002 0.000 0.281 99 S C 0.858 175.490 174.600 0.055 0.000 1.333 99 S CA -0.253 57.969 58.200 0.037 0.000 1.052 99 S CB 0.188 63.413 63.200 0.042 0.000 0.884 99 S HN 0.468 nan 8.310 nan 0.000 0.506 100 Q N 2.751 122.584 119.800 0.054 0.000 2.247 100 Q HA 0.283 4.625 4.340 0.002 0.000 0.211 100 Q C 0.227 176.288 176.000 0.101 0.000 0.861 100 Q CA -0.430 55.412 55.803 0.065 0.000 0.949 100 Q CB 0.045 28.806 28.738 0.038 0.000 1.115 100 Q HN 0.476 nan 8.270 nan 0.000 0.507 101 K N 2.801 123.265 120.400 0.107 0.000 2.430 101 K HA 0.017 4.338 4.320 0.002 0.000 0.280 101 K C -0.825 175.905 176.600 0.217 0.000 1.063 101 K CA 0.400 56.764 56.287 0.128 0.000 1.071 101 K CB 0.412 32.964 32.500 0.087 0.000 0.899 101 K HN 0.066 nan 8.250 nan 0.000 0.473 102 T N 6.199 120.871 114.554 0.196 0.000 2.902 102 T HA 0.076 4.428 4.350 0.002 0.000 0.301 102 T C -0.320 174.578 174.700 0.329 0.000 1.012 102 T CA 0.285 62.522 62.100 0.228 0.000 1.151 102 T CB -0.316 68.652 68.868 0.166 0.000 0.946 102 T HN 0.550 nan 8.240 nan 0.000 0.542 103 Y N 0.010 120.388 120.300 0.129 0.000 2.479 103 Y HA 0.440 4.991 4.550 0.002 0.000 0.338 103 Y C 0.618 176.619 175.900 0.169 0.000 1.055 103 Y CA -1.198 56.973 58.100 0.118 0.000 1.023 103 Y CB 1.285 39.797 38.460 0.086 0.000 1.287 103 Y HN 0.419 nan 8.280 nan 0.000 0.447 104 Q N 3.243 123.127 119.800 0.140 0.000 2.245 104 Q HA 0.212 4.553 4.340 0.002 0.000 0.201 104 Q C 1.157 177.201 176.000 0.074 0.000 0.955 104 Q CA 1.023 56.884 55.803 0.096 0.000 0.870 104 Q CB 0.061 28.857 28.738 0.097 0.000 0.945 104 Q HN 1.162 nan 8.270 nan 0.000 0.461 105 G N 0.946 109.828 108.800 0.136 0.000 2.641 105 G HA2 -0.374 3.588 3.960 0.002 0.000 0.254 105 G HA3 -0.374 3.588 3.960 0.002 0.000 0.254 105 G C 0.609 175.530 174.900 0.036 0.000 1.315 105 G CA 0.417 45.610 45.100 0.155 0.000 0.907 105 G HN 0.433 nan 8.290 nan 0.000 0.572 106 S N -1.655 113.989 115.700 -0.092 0.000 2.489 106 S HA 0.072 4.543 4.470 0.002 0.000 0.228 106 S C 1.708 176.021 174.600 -0.478 0.000 0.995 106 S CA 1.892 59.904 58.200 -0.312 0.000 0.934 106 S CB -0.116 62.810 63.200 -0.456 0.000 0.771 106 S HN 0.704 nan 8.310 nan 0.000 0.522 107 Y N 1.844 122.151 120.300 0.012 0.000 2.466 107 Y HA 0.438 4.989 4.550 0.002 0.000 0.272 107 Y C 1.721 177.659 175.900 0.064 0.000 1.169 107 Y CA -0.514 57.592 58.100 0.009 0.000 1.285 107 Y CB -0.403 38.022 38.460 -0.059 0.000 1.078 107 Y HN 0.363 nan 8.280 nan 0.000 0.523 108 G N 1.041 109.927 108.800 0.145 0.000 2.298 108 G HA2 -0.345 3.616 3.960 0.002 0.000 0.287 108 G HA3 -0.345 3.616 3.960 0.002 0.000 0.287 108 G C -0.200 174.815 174.900 0.192 0.000 1.075 108 G CA -0.223 44.957 45.100 0.135 0.000 0.960 108 G HN 0.317 nan 8.290 nan 0.000 0.502 109 F N 2.514 122.492 119.950 0.047 0.000 2.506 109 F HA 0.600 5.128 4.527 0.002 0.000 0.371 109 F C 0.931 176.759 175.800 0.047 0.000 1.078 109 F CA -0.699 57.327 58.000 0.042 0.000 1.195 109 F CB 0.453 39.439 39.000 -0.022 0.000 1.099 109 F HN 0.562 nan 8.300 nan 0.000 0.548 110 R N 6.175 126.366 120.500 -0.515 0.000 2.764 110 R HA 0.623 4.964 4.340 0.002 0.000 0.270 110 R C -2.137 173.880 176.300 -0.471 0.000 1.014 110 R CA -1.093 54.713 56.100 -0.490 0.000 0.904 110 R CB 1.365 31.545 30.300 -0.201 0.000 1.236 110 R HN 0.647 nan 8.270 nan 0.000 0.466 111 L N 0.651 121.642 121.223 -0.387 0.000 2.322 111 L HA 0.681 5.022 4.340 0.002 0.000 0.279 111 L C 0.446 177.069 176.870 -0.412 0.000 1.036 111 L CA -0.836 53.753 54.840 -0.418 0.000 0.807 111 L CB 1.911 43.665 42.059 -0.509 0.000 1.226 111 L HN 0.933 nan 8.230 nan 0.000 0.433 112 G N 1.174 109.729 108.800 -0.408 0.000 2.498 112 G HA2 0.743 4.705 3.960 0.002 0.000 0.312 112 G HA3 0.743 4.705 3.960 0.002 0.000 0.312 112 G C -1.474 172.951 174.900 -0.793 0.000 1.230 112 G CA -0.325 44.568 45.100 -0.345 0.000 0.968 112 G HN 0.284 nan 8.290 nan 0.000 0.481 113 F N -0.808 118.941 119.950 -0.335 0.000 2.611 113 F HA 0.560 5.088 4.527 0.002 0.000 0.324 113 F C 0.346 175.883 175.800 -0.438 0.000 1.061 113 F CA -0.928 56.799 58.000 -0.455 0.000 0.954 113 F CB 1.870 40.356 39.000 -0.857 0.000 1.301 113 F HN 0.115 nan 8.300 nan 0.000 0.482 114 L N 2.087 123.236 121.223 -0.122 0.000 2.371 114 L HA 0.275 4.617 4.340 0.002 0.000 0.272 114 L C -0.289 176.405 176.870 -0.294 0.000 1.124 114 L CA -0.596 54.144 54.840 -0.168 0.000 0.816 114 L CB 0.459 42.510 42.059 -0.012 0.000 1.129 114 L HN 0.494 nan 8.230 nan 0.000 0.448 115 H N 2.384 121.540 119.070 0.142 0.000 2.818 115 H HA 0.167 4.724 4.556 0.002 0.000 0.269 115 H C 0.148 175.529 175.328 0.089 0.000 1.277 115 H CA -0.254 55.872 56.048 0.131 0.000 1.290 115 H CB 0.964 30.793 29.762 0.112 0.000 1.479 115 H HN 0.566 nan 8.280 nan 0.000 0.507 116 S N 1.766 117.540 115.700 0.124 0.000 2.556 116 S HA 0.217 4.689 4.470 0.002 0.000 0.216 116 S C 1.324 175.963 174.600 0.065 0.000 0.970 116 S CA 0.247 58.497 58.200 0.084 0.000 0.912 116 S CB 0.558 63.797 63.200 0.065 0.000 0.790 116 S HN 1.038 nan 8.310 nan 0.000 0.504 117 G N 1.661 110.501 108.800 0.066 0.000 2.725 117 G HA2 -0.213 3.748 3.960 0.002 0.000 0.220 117 G HA3 -0.213 3.748 3.960 0.002 0.000 0.220 117 G C 0.136 175.034 174.900 -0.004 0.000 1.357 117 G CA -0.107 45.010 45.100 0.030 0.000 0.866 117 G HN 0.634 nan 8.290 nan 0.000 0.548 118 T N -2.324 112.214 114.554 -0.027 0.000 3.339 118 T HA 0.734 5.086 4.350 0.002 0.000 0.292 118 T C 0.910 175.583 174.700 -0.046 0.000 1.012 118 T CA 1.290 63.353 62.100 -0.061 0.000 0.937 118 T CB 0.391 69.201 68.868 -0.098 0.000 1.164 118 T HN 2.263 nan 8.240 nan 0.000 0.509 119 A N 1.895 124.702 122.820 -0.022 0.000 2.555 119 A HA 0.265 4.587 4.320 0.002 0.000 0.233 119 A C 1.753 179.327 177.584 -0.017 0.000 1.060 119 A CA 0.085 52.114 52.037 -0.014 0.000 0.759 119 A CB 0.177 19.176 19.000 -0.002 0.000 0.995 119 A HN 0.554 nan 8.150 nan 0.000 0.506 120 K N 0.821 121.213 120.400 -0.015 0.000 2.077 120 K HA -0.175 4.146 4.320 0.002 0.000 0.213 120 K C 0.963 177.562 176.600 -0.003 0.000 1.051 120 K CA 2.202 58.481 56.287 -0.013 0.000 0.929 120 K CB -0.133 32.363 32.500 -0.006 0.000 0.715 120 K HN 0.594 nan 8.250 nan 0.000 0.451 121 S N 0.265 115.968 115.700 0.006 0.000 2.664 121 S HA 0.121 4.592 4.470 0.002 0.000 0.245 121 S C -0.549 174.064 174.600 0.021 0.000 1.019 121 S CA -0.481 57.729 58.200 0.017 0.000 0.996 121 S CB 0.926 64.137 63.200 0.018 0.000 0.878 121 S HN 0.234 nan 8.310 nan 0.000 0.493 122 V N 2.537 122.462 119.914 0.018 0.000 2.720 122 V HA -0.056 4.065 4.120 0.002 0.000 0.307 122 V C 1.500 177.618 176.094 0.039 0.000 1.071 122 V CA 1.273 63.588 62.300 0.025 0.000 1.199 122 V CB 0.870 32.706 31.823 0.021 0.000 0.900 122 V HN 0.534 nan 8.190 nan 0.000 0.494 123 T N 4.764 119.342 114.554 0.040 0.000 2.708 123 T HA -0.104 4.247 4.350 0.002 0.000 0.266 123 T C 0.472 175.213 174.700 0.069 0.000 1.037 123 T CA 1.735 63.864 62.100 0.048 0.000 1.146 123 T CB -0.122 68.766 68.868 0.034 0.000 0.865 123 T HN 0.821 nan 8.240 nan 0.000 0.435 124 C N 0.987 120.331 119.300 0.074 0.000 2.782 124 C HA 0.696 5.157 4.460 0.002 0.000 0.328 124 C C -0.579 174.474 174.990 0.105 0.000 1.145 124 C CA -0.486 58.594 59.018 0.103 0.000 1.358 124 C CB 1.187 28.989 27.740 0.102 0.000 1.841 124 C HN 0.405 nan 8.230 nan 0.000 0.477 125 T N 3.322 117.960 114.554 0.140 0.000 2.868 125 T HA 0.647 4.999 4.350 0.002 0.000 0.306 125 T C -2.094 172.728 174.700 0.203 0.000 1.224 125 T CA -0.224 61.956 62.100 0.133 0.000 1.012 125 T CB 1.589 70.495 68.868 0.064 0.000 1.221 125 T HN 0.850 nan 8.240 nan 0.000 0.499 126 Y N 1.988 122.296 120.300 0.013 0.000 2.425 126 Y HA 0.667 5.218 4.550 0.002 0.000 0.344 126 Y C -0.415 175.484 175.900 -0.001 0.000 0.969 126 Y CA -0.715 57.344 58.100 -0.067 0.000 1.052 126 Y CB 2.100 40.392 38.460 -0.281 0.000 1.215 126 Y HN 0.536 nan 8.280 nan 0.000 0.451 127 S N 8.221 123.474 115.700 -0.745 0.000 2.434 127 S HA 0.358 4.829 4.470 0.002 0.000 0.318 127 S C -2.077 172.027 174.600 -0.827 0.000 1.062 127 S CA -1.722 56.153 58.200 -0.542 0.000 1.116 127 S CB 0.745 63.836 63.200 -0.182 0.000 0.977 127 S HN 0.663 nan 8.310 nan 0.000 0.480 128 P HA -0.108 nan 4.420 nan 0.000 0.216 128 P C 1.366 178.585 177.300 -0.134 0.000 1.153 128 P CA 1.433 64.415 63.100 -0.197 0.000 0.858 128 P CB 0.089 31.817 31.700 0.046 0.000 0.789 129 A N -1.100 121.651 122.820 -0.115 0.000 1.972 129 A HA -0.110 4.211 4.320 0.002 0.000 0.219 129 A C 2.022 179.570 177.584 -0.060 0.000 1.169 129 A CA 1.382 53.382 52.037 -0.062 0.000 0.635 129 A CB -1.392 17.577 19.000 -0.051 0.000 0.810 129 A HN 0.176 nan 8.150 nan 0.000 0.446 130 L N -1.740 119.421 121.223 -0.103 0.000 2.590 130 L HA 0.136 4.477 4.340 0.002 0.000 0.227 130 L C 0.736 177.559 176.870 -0.078 0.000 1.099 130 L CA 0.247 55.050 54.840 -0.061 0.000 0.872 130 L CB -0.258 41.800 42.059 -0.002 0.000 1.088 130 L HN 0.464 nan 8.230 nan 0.000 0.479 131 N N 1.965 120.572 118.700 -0.155 0.000 2.705 131 N HA -0.263 4.478 4.740 0.002 0.000 0.255 131 N C -0.217 175.275 175.510 -0.029 0.000 1.008 131 N CA 0.790 53.809 53.050 -0.052 0.000 0.742 131 N CB -0.673 37.888 38.487 0.123 0.000 0.906 131 N HN 0.452 nan 8.380 nan 0.000 0.541 132 K N 0.817 121.054 120.400 -0.271 0.000 2.507 132 K HA 0.399 4.721 4.320 0.002 0.000 0.251 132 K C -0.774 175.727 176.600 -0.166 0.000 0.943 132 K CA -0.770 55.418 56.287 -0.165 0.000 0.794 132 K CB 0.914 33.300 32.500 -0.191 0.000 1.188 132 K HN 0.285 nan 8.250 nan 0.000 0.428 133 M N 4.812 124.377 119.600 -0.057 0.000 2.264 133 M HA 0.435 4.916 4.480 0.002 0.000 0.352 133 M C -1.637 174.551 176.300 -0.187 0.000 1.173 133 M CA -0.535 54.781 55.300 0.028 0.000 1.075 133 M CB 0.585 33.254 32.600 0.115 0.000 1.621 133 M HN 0.570 nan 8.290 nan 0.000 0.457 134 F N 4.442 124.376 119.950 -0.026 0.000 2.467 134 F HA 0.606 5.134 4.527 0.002 0.000 0.336 134 F C -0.085 175.705 175.800 -0.015 0.000 1.123 134 F CA -0.548 57.430 58.000 -0.037 0.000 0.964 134 F CB 1.528 40.507 39.000 -0.037 0.000 1.136 134 F HN 0.790 nan 8.300 nan 0.000 0.447 135 C N 0.902 120.257 119.300 0.092 0.000 3.239 135 C HA 0.681 5.142 4.460 0.002 0.000 0.317 135 C C -1.107 173.925 174.990 0.069 0.000 1.310 135 C CA -1.125 57.942 59.018 0.083 0.000 1.371 135 C CB 1.332 29.119 27.740 0.077 0.000 1.714 135 C HN 0.837 nan 8.230 nan 0.000 0.473 136 Q N 0.932 120.782 119.800 0.083 0.000 2.230 136 Q HA 0.503 4.844 4.340 0.002 0.000 0.248 136 Q C -0.327 175.722 176.000 0.081 0.000 0.915 136 Q CA -0.563 55.283 55.803 0.072 0.000 0.900 136 Q CB 1.687 30.463 28.738 0.063 0.000 1.229 136 Q HN 0.754 nan 8.270 nan 0.000 0.439 137 L N 1.817 123.075 121.223 0.058 0.000 2.601 137 L HA -0.085 4.257 4.340 0.002 0.000 0.277 137 L C 0.513 177.411 176.870 0.045 0.000 1.219 137 L CA 1.020 55.883 54.840 0.039 0.000 0.915 137 L CB 0.074 42.121 42.059 -0.021 0.000 1.160 137 L HN 1.042 nan 8.230 nan 0.000 0.494 138 A N 2.500 125.356 122.820 0.061 0.000 3.153 138 A HA -0.190 4.131 4.320 0.002 0.000 0.265 138 A C 0.469 178.090 177.584 0.062 0.000 1.212 138 A CA 1.270 53.338 52.037 0.050 0.000 1.018 138 A CB -1.641 17.371 19.000 0.020 0.000 1.130 138 A HN 0.609 nan 8.150 nan 0.000 0.873 139 K N 0.586 121.035 120.400 0.081 0.000 2.095 139 K HA 0.528 4.849 4.320 0.002 0.000 0.252 139 K C 0.251 176.893 176.600 0.069 0.000 0.977 139 K CA -0.157 56.167 56.287 0.063 0.000 0.900 139 K CB 0.397 32.933 32.500 0.061 0.000 1.060 139 K HN 0.302 nan 8.250 nan 0.000 0.449 140 T N 1.388 115.948 114.554 0.010 0.000 2.829 140 T HA 0.051 4.402 4.350 0.002 0.000 0.293 140 T C -0.003 174.693 174.700 -0.006 0.000 0.970 140 T CA 0.069 62.132 62.100 -0.061 0.000 1.168 140 T CB -0.408 68.322 68.868 -0.229 0.000 0.911 140 T HN 0.408 nan 8.240 nan 0.000 0.535 141 C N 7.710 127.064 119.300 0.091 0.000 2.301 141 C HA 0.382 4.844 4.460 0.002 0.000 0.313 141 C C -2.249 172.857 174.990 0.194 0.000 1.121 141 C CA -2.016 57.117 59.018 0.192 0.000 1.507 141 C CB -0.197 27.781 27.740 0.397 0.000 1.975 141 C HN 0.615 nan 8.230 nan 0.000 0.425 142 P HA 0.307 nan 4.420 nan 0.000 0.271 142 P C -0.580 176.798 177.300 0.130 0.000 1.220 142 P CA 0.199 63.380 63.100 0.135 0.000 0.768 142 P CB 0.737 32.477 31.700 0.066 0.000 0.848 143 V N 4.574 124.559 119.914 0.118 0.000 2.577 143 V HA 0.266 4.387 4.120 0.002 0.000 0.303 143 V C -0.093 175.932 176.094 -0.115 0.000 1.042 143 V CA -0.584 61.684 62.300 -0.054 0.000 0.872 143 V CB 1.782 33.715 31.823 0.183 0.000 0.998 143 V HN 0.446 nan 8.190 nan 0.000 0.423 144 Q N 4.337 123.975 119.800 -0.269 0.000 2.241 144 Q HA 0.662 5.003 4.340 0.002 0.000 0.254 144 Q C -1.156 174.757 176.000 -0.145 0.000 0.917 144 Q CA -0.473 55.217 55.803 -0.188 0.000 0.919 144 Q CB 2.241 30.932 28.738 -0.079 0.000 1.237 144 Q HN 0.588 nan 8.270 nan 0.000 0.434 145 L N 2.315 123.458 121.223 -0.133 0.000 2.282 145 L HA 0.489 4.830 4.340 0.002 0.000 0.288 145 L C -1.055 175.771 176.870 -0.075 0.000 1.033 145 L CA -0.638 54.206 54.840 0.008 0.000 0.807 145 L CB 0.584 42.784 42.059 0.235 0.000 1.209 145 L HN 0.532 nan 8.230 nan 0.000 0.423 146 W N 3.492 124.746 121.300 -0.077 0.000 2.656 146 W HA 0.639 5.300 4.660 0.002 0.000 0.327 146 W C -0.529 176.018 176.519 0.046 0.000 1.041 146 W CA -0.739 56.596 57.345 -0.017 0.000 1.229 146 W CB 2.031 31.447 29.460 -0.074 0.000 1.397 146 W HN 0.200 nan 8.180 nan 0.000 0.479 147 V N -0.592 119.506 119.914 0.307 0.000 2.876 147 V HA 0.510 4.631 4.120 0.002 0.000 0.312 147 V C -0.005 176.221 176.094 0.220 0.000 1.085 147 V CA -0.806 61.649 62.300 0.259 0.000 0.945 147 V CB 2.399 34.343 31.823 0.202 0.000 1.017 147 V HN 0.549 nan 8.190 nan 0.000 0.428 148 D N 1.887 122.400 120.400 0.188 0.000 2.249 148 D HA 0.094 4.735 4.640 0.002 0.000 0.205 148 D C 0.936 177.318 176.300 0.136 0.000 0.962 148 D CA 1.610 55.696 54.000 0.144 0.000 0.860 148 D CB 0.421 41.283 40.800 0.103 0.000 0.955 148 D HN 0.883 nan 8.370 nan 0.000 0.505 149 S N -1.410 114.396 115.700 0.177 0.000 2.588 149 S HA 0.478 4.949 4.470 0.002 0.000 0.275 149 S C -0.464 174.259 174.600 0.204 0.000 1.130 149 S CA -0.910 57.403 58.200 0.188 0.000 0.855 149 S CB 2.118 65.428 63.200 0.184 0.000 1.116 149 S HN -0.178 nan 8.310 nan 0.000 0.472 150 T N 4.195 118.818 114.554 0.115 0.000 2.761 150 T HA 0.483 4.834 4.350 0.002 0.000 0.296 150 T C -2.245 172.331 174.700 -0.208 0.000 0.934 150 T CA -0.651 61.437 62.100 -0.021 0.000 1.091 150 T CB 0.336 69.226 68.868 0.036 0.000 0.896 150 T HN 0.527 nan 8.240 nan 0.000 0.515 151 P HA 0.376 nan 4.420 nan 0.000 0.276 151 P C -2.721 174.307 177.300 -0.454 0.000 1.252 151 P CA -1.891 60.576 63.100 -1.055 0.000 0.802 151 P CB -0.326 30.521 31.700 -1.423 0.000 1.035 152 P HA 0.261 nan 4.420 nan 0.000 0.272 152 P C -2.389 174.848 177.300 -0.104 0.000 1.240 152 P CA -1.131 61.889 63.100 -0.134 0.000 0.791 152 P CB -1.243 30.409 31.700 -0.079 0.000 0.978 153 P HA 0.243 nan 4.420 nan 0.000 0.276 153 P C 0.702 177.985 177.300 -0.029 0.000 1.244 153 P CA 0.227 63.316 63.100 -0.018 0.000 0.801 153 P CB 0.493 32.188 31.700 -0.008 0.000 1.006 154 G N 0.025 108.812 108.800 -0.021 0.000 2.195 154 G HA2 -0.206 3.755 3.960 0.002 0.000 0.246 154 G HA3 -0.206 3.755 3.960 0.002 0.000 0.246 154 G C 0.294 175.170 174.900 -0.040 0.000 0.984 154 G CA 0.077 45.161 45.100 -0.027 0.000 0.633 154 G HN 0.653 nan 8.290 nan 0.000 0.525 155 T N 2.480 117.000 114.554 -0.057 0.000 2.916 155 T HA 0.528 4.879 4.350 0.002 0.000 0.303 155 T C 0.643 175.326 174.700 -0.028 0.000 1.025 155 T CA 0.287 62.328 62.100 -0.098 0.000 1.142 155 T CB 0.765 69.485 68.868 -0.246 0.000 0.947 155 T HN 0.456 nan 8.240 nan 0.000 0.544 156 R N 1.339 121.805 120.500 -0.056 0.000 2.854 156 R HA 0.688 5.030 4.340 0.002 0.000 0.271 156 R C -1.444 174.832 176.300 -0.039 0.000 0.994 156 R CA -0.957 55.128 56.100 -0.024 0.000 0.945 156 R CB 1.964 32.245 30.300 -0.031 0.000 1.194 156 R HN 0.334 nan 8.270 nan 0.000 0.476 157 V N 2.150 122.064 119.914 0.001 0.000 2.349 157 V HA 0.399 4.520 4.120 0.002 0.000 0.284 157 V C -0.062 176.064 176.094 0.053 0.000 1.014 157 V CA -0.755 61.559 62.300 0.024 0.000 0.826 157 V CB 1.313 33.200 31.823 0.107 0.000 1.009 157 V HN 0.610 nan 8.190 nan 0.000 0.431 158 R N 3.405 123.930 120.500 0.042 0.000 2.598 158 R HA 0.869 5.210 4.340 0.002 0.000 0.279 158 R C -0.554 175.799 176.300 0.089 0.000 0.984 158 R CA -0.326 55.806 56.100 0.055 0.000 0.999 158 R CB 1.809 32.123 30.300 0.023 0.000 1.114 158 R HN 0.765 nan 8.270 nan 0.000 0.493 159 A N 4.610 127.477 122.820 0.078 0.000 2.371 159 A HA 0.605 4.926 4.320 0.002 0.000 0.311 159 A C -1.152 176.421 177.584 -0.019 0.000 1.068 159 A CA -0.779 51.265 52.037 0.011 0.000 0.744 159 A CB 1.595 20.552 19.000 -0.071 0.000 1.239 159 A HN 0.791 nan 8.150 nan 0.000 0.435 160 M N 2.543 122.109 119.600 -0.057 0.000 2.371 160 M HA 0.661 5.142 4.480 0.002 0.000 0.287 160 M C -1.016 175.223 176.300 -0.102 0.000 1.149 160 M CA -0.479 54.785 55.300 -0.059 0.000 0.929 160 M CB 1.942 34.520 32.600 -0.037 0.000 1.683 160 M HN 0.978 nan 8.290 nan 0.000 0.470 161 A N 5.121 127.876 122.820 -0.109 0.000 2.309 161 A HA 0.793 5.114 4.320 0.002 0.000 0.298 161 A C -0.714 176.752 177.584 -0.197 0.000 1.165 161 A CA -0.698 51.247 52.037 -0.154 0.000 0.821 161 A CB 0.277 19.194 19.000 -0.138 0.000 1.102 161 A HN 0.899 nan 8.150 nan 0.000 0.500 162 I N -1.560 118.884 120.570 -0.210 0.000 2.785 162 I HA 0.662 4.833 4.170 0.002 0.000 0.302 162 I C -1.110 174.844 176.117 -0.272 0.000 1.069 162 I CA -1.170 60.006 61.300 -0.207 0.000 1.045 162 I CB 1.404 39.356 38.000 -0.080 0.000 1.236 162 I HN 0.556 nan 8.210 nan 0.000 0.429 163 Y N 2.481 122.780 120.300 -0.002 0.000 2.497 163 Y HA 0.128 4.679 4.550 0.002 0.000 0.334 163 Y C 1.453 177.364 175.900 0.018 0.000 1.199 163 Y CA 0.108 58.218 58.100 0.017 0.000 1.425 163 Y CB 0.738 39.239 38.460 0.069 0.000 1.291 163 Y HN 0.659 nan 8.280 nan 0.000 0.562 164 K N 1.225 121.735 120.400 0.184 0.000 2.137 164 K HA -0.013 4.308 4.320 0.002 0.000 0.202 164 K C -0.120 176.542 176.600 0.104 0.000 1.052 164 K CA 0.529 56.873 56.287 0.095 0.000 0.961 164 K CB 0.158 32.692 32.500 0.056 0.000 0.741 164 K HN 0.731 nan 8.250 nan 0.000 0.452 165 Q N 0.924 120.812 119.800 0.147 0.000 2.332 165 Q HA -0.004 4.337 4.340 0.002 0.000 0.263 165 Q C 0.977 177.003 176.000 0.045 0.000 0.979 165 Q CA 0.038 55.897 55.803 0.093 0.000 0.885 165 Q CB 1.574 30.392 28.738 0.133 0.000 1.218 165 Q HN 0.332 nan 8.270 nan 0.000 0.405 166 S N 1.895 117.590 115.700 -0.007 0.000 2.419 166 S HA -0.251 4.220 4.470 0.002 0.000 0.233 166 S C 1.467 176.024 174.600 -0.072 0.000 1.016 166 S CA 1.468 59.654 58.200 -0.022 0.000 0.974 166 S CB -0.126 63.061 63.200 -0.022 0.000 0.786 166 S HN 0.770 nan 8.310 nan 0.000 0.492 167 Q N -0.547 119.145 119.800 -0.181 0.000 2.451 167 Q HA 0.064 4.406 4.340 0.002 0.000 0.206 167 Q C 1.128 176.893 176.000 -0.392 0.000 0.947 167 Q CA 0.848 56.472 55.803 -0.297 0.000 0.937 167 Q CB -0.364 28.123 28.738 -0.419 0.000 1.025 167 Q HN 0.681 nan 8.270 nan 0.000 0.511 168 H N -0.280 118.772 119.070 -0.031 0.000 2.874 168 H HA 0.278 4.836 4.556 0.002 0.000 0.264 168 H C 1.669 177.038 175.328 0.069 0.000 1.007 168 H CA 0.068 56.071 56.048 -0.075 0.000 1.207 168 H CB 0.257 29.845 29.762 -0.291 0.000 1.487 168 H HN 0.238 nan 8.280 nan 0.000 0.505 169 M N 0.838 120.538 119.600 0.166 0.000 2.108 169 M HA -0.170 4.311 4.480 0.002 0.000 0.257 169 M C 2.230 178.614 176.300 0.139 0.000 1.071 169 M CA 2.456 57.852 55.300 0.161 0.000 1.093 169 M CB -0.596 32.051 32.600 0.078 0.000 1.345 169 M HN 0.228 nan 8.290 nan 0.000 0.403 170 T N -2.508 112.104 114.554 0.097 0.000 3.118 170 T HA -0.014 4.337 4.350 0.002 0.000 0.260 170 T C 0.552 175.312 174.700 0.100 0.000 1.139 170 T CA 0.170 62.314 62.100 0.072 0.000 1.085 170 T CB -0.280 68.613 68.868 0.042 0.000 0.934 170 T HN 0.426 nan 8.240 nan 0.000 0.518 171 E N 1.631 121.927 120.200 0.160 0.000 2.229 171 E HA 0.336 4.687 4.350 0.002 0.000 0.283 171 E C -0.687 176.054 176.600 0.236 0.000 1.030 171 E CA -0.635 55.875 56.400 0.184 0.000 0.836 171 E CB 1.086 30.878 29.700 0.154 0.000 1.068 171 E HN 0.108 nan 8.360 nan 0.000 0.401 172 V N 5.011 125.004 119.914 0.133 0.000 2.540 172 V HA -0.047 4.075 4.120 0.002 0.000 0.297 172 V C 0.284 176.413 176.094 0.059 0.000 1.024 172 V CA -0.182 62.136 62.300 0.029 0.000 1.105 172 V CB 0.927 32.725 31.823 -0.042 0.000 0.938 172 V HN 0.479 nan 8.190 nan 0.000 0.482 173 V N 8.035 127.885 119.914 -0.107 0.000 2.446 173 V HA 0.307 4.428 4.120 0.002 0.000 0.276 173 V C 0.597 176.649 176.094 -0.069 0.000 1.030 173 V CA 0.078 62.264 62.300 -0.190 0.000 1.033 173 V CB -0.083 31.473 31.823 -0.445 0.000 0.993 173 V HN 1.047 nan 8.190 nan 0.000 0.477 174 R N 4.243 124.781 120.500 0.062 0.000 2.799 174 R HA 0.624 4.966 4.340 0.002 0.000 0.270 174 R C -0.737 175.656 176.300 0.154 0.000 1.010 174 R CA -1.187 55.007 56.100 0.155 0.000 0.916 174 R CB 1.742 32.171 30.300 0.216 0.000 1.228 174 R HN 0.446 nan 8.270 nan 0.000 0.469 175 R N 0.374 120.971 120.500 0.162 0.000 2.734 175 R HA 0.101 4.443 4.340 0.002 0.000 0.266 175 R C 0.543 176.934 176.300 0.151 0.000 1.044 175 R CA 0.086 56.277 56.100 0.151 0.000 1.128 175 R CB 0.155 30.535 30.300 0.134 0.000 1.010 175 R HN 0.796 nan 8.270 nan 0.000 0.461 176 C N 1.229 120.634 119.300 0.175 0.000 2.639 176 C HA 0.254 4.715 4.460 0.002 0.000 0.360 176 C C -1.177 173.880 174.990 0.111 0.000 1.351 176 C CA -1.612 57.491 59.018 0.142 0.000 2.408 176 C CB 0.472 28.307 27.740 0.159 0.000 2.517 176 C HN 0.603 nan 8.230 nan 0.000 0.696 177 P HA -0.131 nan 4.420 nan 0.000 0.218 177 P C 1.382 178.713 177.300 0.052 0.000 1.149 177 P CA 2.040 65.177 63.100 0.060 0.000 0.817 177 P CB -0.297 31.434 31.700 0.051 0.000 0.785 178 H N -0.947 118.091 119.070 -0.055 0.000 2.333 178 H HA -0.100 4.457 4.556 0.002 0.000 0.302 178 H C 1.855 177.112 175.328 -0.118 0.000 1.075 178 H CA 1.900 57.873 56.048 -0.127 0.000 1.348 178 H CB -0.852 28.768 29.762 -0.237 0.000 1.393 178 H HN 0.207 nan 8.280 nan 0.000 0.509 179 H N -0.467 118.500 119.070 -0.171 0.000 2.428 179 H HA -0.027 4.530 4.556 0.002 0.000 0.296 179 H C 2.197 177.449 175.328 -0.128 0.000 1.062 179 H CA 0.939 56.864 56.048 -0.205 0.000 1.350 179 H CB 0.201 29.943 29.762 -0.033 0.000 1.403 179 H HN 0.522 nan 8.280 nan 0.000 0.533 180 E N 1.072 121.298 120.200 0.044 0.000 2.160 180 E HA -0.206 4.145 4.350 0.002 0.000 0.195 180 E C 1.816 178.399 176.600 -0.028 0.000 0.991 180 E CA 0.956 57.367 56.400 0.018 0.000 0.810 180 E CB 0.155 29.874 29.700 0.032 0.000 0.742 180 E HN 0.428 nan 8.360 nan 0.000 0.466 181 R N -0.142 120.319 120.500 -0.065 0.000 2.189 181 R HA 0.068 4.409 4.340 0.002 0.000 0.203 181 R C 1.323 177.568 176.300 -0.092 0.000 1.012 181 R CA 0.492 56.551 56.100 -0.069 0.000 1.015 181 R CB -0.063 30.209 30.300 -0.047 0.000 0.938 181 R HN 0.293 nan 8.270 nan 0.000 0.472 182 C N -0.476 118.730 119.300 -0.157 0.000 2.705 182 C HA 0.253 4.714 4.460 0.002 0.000 0.365 182 C C 0.973 175.929 174.990 -0.056 0.000 1.353 182 C CA -0.884 58.060 59.018 -0.123 0.000 2.339 182 C CB 0.911 28.548 27.740 -0.173 0.000 2.576 182 C HN 0.147 nan 8.230 nan 0.000 0.716 183 S N 1.883 117.563 115.700 -0.033 0.000 4.120 183 S HA 0.195 4.667 4.470 0.002 0.000 0.196 183 S C 0.399 174.991 174.600 -0.014 0.000 1.447 183 S CA 0.041 58.228 58.200 -0.021 0.000 0.939 183 S CB -0.736 62.457 63.200 -0.013 0.000 1.496 183 S HN 0.924 nan 8.310 nan 0.000 0.460 184 D N -0.480 119.910 120.400 -0.018 0.000 2.501 184 D HA 0.090 4.731 4.640 0.002 0.000 0.224 184 D C 0.426 176.712 176.300 -0.023 0.000 1.202 184 D CA -0.293 53.700 54.000 -0.011 0.000 0.829 184 D CB -0.094 40.705 40.800 -0.001 0.000 1.023 184 D HN 0.223 nan 8.370 nan 0.000 0.499 185 S N 0.961 116.639 115.700 -0.035 0.000 2.552 185 S HA 0.014 4.485 4.470 0.002 0.000 0.289 185 S C 0.838 175.416 174.600 -0.037 0.000 1.304 185 S CA -0.024 58.146 58.200 -0.050 0.000 1.063 185 S CB 0.503 63.668 63.200 -0.058 0.000 0.848 185 S HN 0.331 nan 8.310 nan 0.000 0.499 186 D N 2.805 123.180 120.400 -0.041 0.000 2.328 186 D HA 0.178 4.819 4.640 0.002 0.000 0.221 186 D C 1.304 177.588 176.300 -0.026 0.000 1.072 186 D CA 0.633 54.620 54.000 -0.022 0.000 0.850 186 D CB -0.640 40.157 40.800 -0.004 0.000 0.922 186 D HN 0.870 nan 8.370 nan 0.000 0.516 187 G N 0.233 109.006 108.800 -0.045 0.000 2.205 187 G HA2 -0.312 3.649 3.960 0.002 0.000 0.261 187 G HA3 -0.312 3.649 3.960 0.002 0.000 0.261 187 G C 0.829 175.702 174.900 -0.046 0.000 0.980 187 G CA 0.612 45.687 45.100 -0.042 0.000 0.632 187 G HN 0.443 nan 8.290 nan 0.000 0.533 188 L N -0.587 120.605 121.223 -0.051 0.000 2.624 188 L HA 0.608 4.949 4.340 0.002 0.000 0.222 188 L C 1.651 178.411 176.870 -0.184 0.000 1.046 188 L CA 0.588 55.413 54.840 -0.025 0.000 0.872 188 L CB -0.043 42.066 42.059 0.083 0.000 1.190 188 L HN 0.376 nan 8.230 nan 0.000 0.487 189 A N 1.066 123.679 122.820 -0.345 0.000 2.327 189 A HA 0.588 4.909 4.320 0.002 0.000 0.283 189 A C -2.387 174.814 177.584 -0.638 0.000 1.127 189 A CA -1.199 50.311 52.037 -0.879 0.000 0.810 189 A CB -0.208 18.414 19.000 -0.630 0.000 1.066 189 A HN -0.090 nan 8.150 nan 0.000 0.492 190 P HA 0.222 nan 4.420 nan 0.000 0.271 190 P C -2.072 175.016 177.300 -0.352 0.000 1.216 190 P CA -1.204 61.579 63.100 -0.529 0.000 0.776 190 P CB 0.226 31.491 31.700 -0.725 0.000 0.881 191 P HA -0.167 nan 4.420 nan 0.000 0.219 191 P C 0.954 178.217 177.300 -0.061 0.000 1.146 191 P CA 1.473 64.505 63.100 -0.113 0.000 0.808 191 P CB 0.029 31.683 31.700 -0.078 0.000 0.779 192 Q N -2.165 117.599 119.800 -0.061 0.000 2.389 192 Q HA -0.010 4.331 4.340 0.002 0.000 0.204 192 Q C 0.639 176.657 176.000 0.030 0.000 0.944 192 Q CA 0.453 56.262 55.803 0.011 0.000 0.908 192 Q CB -0.610 28.139 28.738 0.018 0.000 1.002 192 Q HN 0.511 nan 8.270 nan 0.000 0.493 193 H N 0.541 119.453 119.070 -0.264 0.000 2.819 193 H HA -0.005 4.552 4.556 0.002 0.000 0.303 193 H C 0.822 176.144 175.328 -0.010 0.000 1.058 193 H CA -0.515 55.432 56.048 -0.168 0.000 1.471 193 H CB 1.182 30.823 29.762 -0.202 0.000 1.480 193 H HN 0.118 nan 8.280 nan 0.000 0.517 194 L N 5.282 126.584 121.223 0.132 0.000 2.012 194 L HA -0.083 4.258 4.340 0.002 0.000 0.210 194 L C 0.493 177.390 176.870 0.044 0.000 1.073 194 L CA 1.800 56.697 54.840 0.095 0.000 0.748 194 L CB 0.072 42.191 42.059 0.099 0.000 0.891 194 L HN 0.501 nan 8.230 nan 0.000 0.431 195 I N 0.519 121.111 120.570 0.037 0.000 2.354 195 I HA 0.307 4.478 4.170 0.002 0.000 0.292 195 I C -0.060 176.157 176.117 0.167 0.000 0.989 195 I CA -0.491 60.765 61.300 -0.073 0.000 1.188 195 I CB 1.153 39.056 38.000 -0.163 0.000 1.342 195 I HN 0.097 nan 8.210 nan 0.000 0.457 196 R N 4.280 124.862 120.500 0.136 0.000 2.854 196 R HA 0.757 5.098 4.340 0.002 0.000 0.271 196 R C -1.256 175.161 176.300 0.195 0.000 0.996 196 R CA -1.002 55.263 56.100 0.276 0.000 0.961 196 R CB 2.715 33.120 30.300 0.174 0.000 1.182 196 R HN 0.297 nan 8.270 nan 0.000 0.479 197 V N 2.021 122.017 119.914 0.137 0.000 2.417 197 V HA 0.175 4.296 4.120 0.002 0.000 0.291 197 V C -0.019 176.082 176.094 0.012 0.000 1.024 197 V CA -0.615 61.666 62.300 -0.031 0.000 0.861 197 V CB 1.368 33.088 31.823 -0.171 0.000 0.985 197 V HN 0.797 nan 8.190 nan 0.000 0.436 198 E N 3.402 123.607 120.200 0.008 0.000 2.248 198 E HA 0.631 4.983 4.350 0.002 0.000 0.272 198 E C 0.693 177.288 176.600 -0.008 0.000 1.008 198 E CA -0.162 56.255 56.400 0.029 0.000 0.856 198 E CB 1.581 31.320 29.700 0.065 0.000 1.120 198 E HN 0.970 nan 8.360 nan 0.000 0.397 199 G N 2.208 111.001 108.800 -0.013 0.000 2.198 199 G HA2 -0.270 3.691 3.960 0.002 0.000 0.257 199 G HA3 -0.270 3.691 3.960 0.002 0.000 0.257 199 G C -0.422 174.424 174.900 -0.091 0.000 1.042 199 G CA 0.349 45.422 45.100 -0.046 0.000 0.791 199 G HN 0.654 nan 8.290 nan 0.000 0.502 200 N N -0.318 118.334 118.700 -0.081 0.000 2.581 200 N HA 0.318 5.059 4.740 0.002 0.000 0.279 200 N C 1.165 176.633 175.510 -0.070 0.000 1.124 200 N CA -0.726 52.264 53.050 -0.099 0.000 0.833 200 N CB 0.941 39.344 38.487 -0.139 0.000 1.338 200 N HN 0.017 nan 8.380 nan 0.000 0.533 201 L N 2.118 123.305 121.223 -0.060 0.000 2.549 201 L HA 0.066 4.407 4.340 0.002 0.000 0.229 201 L C 1.560 178.404 176.870 -0.043 0.000 1.158 201 L CA 0.715 55.530 54.840 -0.041 0.000 0.842 201 L CB 0.054 42.090 42.059 -0.037 0.000 0.952 201 L HN 0.322 nan 8.230 nan 0.000 0.452 202 R N -0.613 119.849 120.500 -0.062 0.000 2.334 202 R HA 0.114 4.455 4.340 0.002 0.000 0.220 202 R C 0.438 176.691 176.300 -0.077 0.000 0.917 202 R CA -0.267 55.795 56.100 -0.063 0.000 1.073 202 R CB 0.395 30.653 30.300 -0.070 0.000 1.056 202 R HN 0.059 nan 8.270 nan 0.000 0.506 203 V N 1.489 121.351 119.914 -0.088 0.000 2.872 203 V HA -0.012 4.109 4.120 0.002 0.000 0.307 203 V C -0.038 175.966 176.094 -0.149 0.000 1.072 203 V CA 0.393 62.601 62.300 -0.152 0.000 1.148 203 V CB 1.214 32.940 31.823 -0.163 0.000 0.954 203 V HN 0.275 nan 8.190 nan 0.000 0.490 204 E N 4.168 124.219 120.200 -0.248 0.000 2.314 204 E HA 0.431 4.782 4.350 0.002 0.000 0.272 204 E C -1.989 174.402 176.600 -0.348 0.000 0.884 204 E CA -0.713 55.586 56.400 -0.167 0.000 0.753 204 E CB 1.817 31.472 29.700 -0.075 0.000 1.213 204 E HN 0.717 nan 8.360 nan 0.000 0.432 205 Y N 2.057 122.357 120.300 0.001 0.000 2.420 205 Y HA 0.523 5.074 4.550 0.002 0.000 0.334 205 Y C -0.351 175.598 175.900 0.082 0.000 1.094 205 Y CA -0.850 57.270 58.100 0.032 0.000 1.126 205 Y CB 1.626 39.998 38.460 -0.146 0.000 1.217 205 Y HN 0.411 nan 8.280 nan 0.000 0.462 206 L N 3.066 124.496 121.223 0.344 0.000 2.385 206 L HA 0.526 4.867 4.340 0.002 0.000 0.273 206 L C -1.461 175.638 176.870 0.382 0.000 0.990 206 L CA -0.577 54.425 54.840 0.270 0.000 0.821 206 L CB 1.631 43.788 42.059 0.163 0.000 1.279 206 L HN 0.542 nan 8.230 nan 0.000 0.412 207 D N 3.698 124.287 120.400 0.314 0.000 2.373 207 D HA 0.161 4.802 4.640 0.002 0.000 0.227 207 D C -0.774 175.667 176.300 0.235 0.000 1.091 207 D CA -0.087 54.120 54.000 0.346 0.000 0.840 207 D CB 1.573 42.559 40.800 0.309 0.000 1.060 207 D HN 0.531 nan 8.370 nan 0.000 0.502 208 D N 1.571 122.085 120.400 0.191 0.000 2.389 208 D HA -0.019 4.622 4.640 0.002 0.000 0.247 208 D C 1.391 177.754 176.300 0.105 0.000 1.128 208 D CA -0.210 53.851 54.000 0.101 0.000 0.884 208 D CB 1.279 42.091 40.800 0.019 0.000 1.194 208 D HN 0.419 nan 8.370 nan 0.000 0.441 209 R N 3.159 123.701 120.500 0.070 0.000 2.189 209 R HA -0.028 4.313 4.340 0.002 0.000 0.218 209 R C 0.931 177.205 176.300 -0.044 0.000 1.074 209 R CA 0.690 56.844 56.100 0.091 0.000 0.991 209 R CB 0.041 30.391 30.300 0.083 0.000 0.883 209 R HN 0.312 nan 8.270 nan 0.000 0.457 210 N N 0.508 119.103 118.700 -0.174 0.000 2.428 210 N HA -0.061 4.680 4.740 0.002 0.000 0.181 210 N C 1.533 176.628 175.510 -0.693 0.000 1.028 210 N CA 1.903 54.755 53.050 -0.329 0.000 0.877 210 N CB 0.201 38.580 38.487 -0.180 0.000 1.064 210 N HN 0.442 nan 8.380 nan 0.000 0.434 211 T N -2.250 111.988 114.554 -0.526 0.000 3.037 211 T HA 0.122 4.474 4.350 0.002 0.000 0.251 211 T C 0.487 174.917 174.700 -0.450 0.000 1.079 211 T CA -0.075 61.740 62.100 -0.476 0.000 1.067 211 T CB -0.205 68.543 68.868 -0.201 0.000 0.948 211 T HN 0.089 nan 8.240 nan 0.000 0.496 212 F N 0.384 120.333 119.950 -0.001 0.000 2.935 212 F HA -0.202 4.326 4.527 0.002 0.000 0.317 212 F C 0.567 176.309 175.800 -0.096 0.000 0.699 212 F CA -0.267 57.730 58.000 -0.005 0.000 1.127 212 F CB -2.594 36.405 39.000 -0.001 0.000 1.491 212 F HN 0.265 nan 8.300 nan 0.000 0.337 213 R N 0.199 120.688 120.500 -0.018 0.000 2.594 213 R HA 0.410 4.751 4.340 0.002 0.000 0.272 213 R C 0.226 176.469 176.300 -0.096 0.000 1.074 213 R CA -0.184 55.825 56.100 -0.151 0.000 1.105 213 R CB 0.365 30.603 30.300 -0.103 0.000 1.008 213 R HN 0.385 nan 8.270 nan 0.000 0.472 214 H N -0.474 118.520 119.070 -0.126 0.000 2.483 214 H HA 0.404 4.961 4.556 0.002 0.000 0.338 214 H C -0.079 175.158 175.328 -0.153 0.000 1.152 214 H CA -0.616 55.248 56.048 -0.305 0.000 1.264 214 H CB 1.620 30.807 29.762 -0.959 0.000 1.510 214 H HN 0.676 nan 8.280 nan 0.000 0.530 215 S N 0.935 116.720 115.700 0.141 0.000 2.565 215 S HA 0.462 4.933 4.470 0.002 0.000 0.269 215 S C -1.561 173.161 174.600 0.205 0.000 1.153 215 S CA -0.939 57.339 58.200 0.130 0.000 0.835 215 S CB 1.722 64.966 63.200 0.073 0.000 1.122 215 S HN 0.469 nan 8.310 nan 0.000 0.462 216 V N 1.351 121.318 119.914 0.088 0.000 2.588 216 V HA 0.903 5.024 4.120 0.002 0.000 0.304 216 V C -1.091 174.960 176.094 -0.071 0.000 1.042 216 V CA -0.429 61.804 62.300 -0.112 0.000 0.877 216 V CB 1.411 33.147 31.823 -0.145 0.000 0.996 216 V HN 1.206 nan 8.190 nan 0.000 0.425 217 V N 7.297 127.119 119.914 -0.154 0.000 2.841 217 V HA 0.878 4.999 4.120 0.002 0.000 0.310 217 V C -0.955 175.071 176.094 -0.114 0.000 1.090 217 V CA 0.122 62.376 62.300 -0.077 0.000 0.930 217 V CB 2.349 34.147 31.823 -0.042 0.000 1.014 217 V HN 1.280 nan 8.190 nan 0.000 0.425 218 V N 3.657 123.526 119.914 -0.075 0.000 2.962 218 V HA 0.808 4.930 4.120 0.002 0.000 0.313 218 V C -2.911 173.148 176.094 -0.059 0.000 1.099 218 V CA -2.695 59.551 62.300 -0.090 0.000 0.971 218 V CB 1.841 33.592 31.823 -0.121 0.000 1.028 218 V HN 0.735 nan 8.190 nan 0.000 0.430 219 P HA 0.166 nan 4.420 nan 0.000 0.268 219 P C -1.059 176.219 177.300 -0.037 0.000 1.205 219 P CA 0.199 63.275 63.100 -0.039 0.000 0.771 219 P CB 0.033 31.701 31.700 -0.054 0.000 0.858 220 Y N 3.019 123.259 120.300 -0.101 0.000 2.526 220 Y HA 0.108 4.659 4.550 0.002 0.000 0.330 220 Y C 0.254 176.093 175.900 -0.101 0.000 1.156 220 Y CA 0.604 58.642 58.100 -0.104 0.000 1.419 220 Y CB 0.464 38.844 38.460 -0.133 0.000 1.250 220 Y HN 0.331 nan 8.280 nan 0.000 0.540 221 E N 7.762 127.397 120.200 -0.942 0.000 2.248 221 E HA 0.310 4.661 4.350 0.002 0.000 0.267 221 E C -2.712 173.325 176.600 -0.938 0.000 0.877 221 E CA -2.239 53.755 56.400 -0.677 0.000 0.759 221 E CB 1.621 31.098 29.700 -0.373 0.000 1.182 221 E HN 0.497 nan 8.360 nan 0.000 0.418 222 P HA 0.115 nan 4.420 nan 0.000 0.270 222 P C -2.455 174.714 177.300 -0.219 0.000 1.223 222 P CA -1.032 61.958 63.100 -0.182 0.000 0.785 222 P CB -0.400 31.293 31.700 -0.013 0.000 0.923 223 P HA -0.022 nan 4.420 nan 0.000 0.264 223 P C -0.149 177.064 177.300 -0.146 0.000 1.183 223 P CA 0.517 63.507 63.100 -0.183 0.000 0.763 223 P CB 0.145 31.744 31.700 -0.168 0.000 0.807 224 E N 1.569 121.679 120.200 -0.151 0.000 2.502 224 E HA -0.002 4.349 4.350 0.002 0.000 0.261 224 E C -0.066 176.480 176.600 -0.090 0.000 0.974 224 E CA 0.102 56.433 56.400 -0.115 0.000 0.936 224 E CB 0.015 29.647 29.700 -0.113 0.000 0.926 224 E HN 0.144 nan 8.360 nan 0.000 0.459 225 V N 1.747 121.620 119.914 -0.068 0.000 2.557 225 V HA 0.242 4.363 4.120 0.002 0.000 0.301 225 V C 1.564 177.631 176.094 -0.045 0.000 1.026 225 V CA 0.831 63.101 62.300 -0.049 0.000 1.137 225 V CB -0.036 31.764 31.823 -0.037 0.000 0.917 225 V HN 0.904 nan 8.190 nan 0.000 0.484 226 G N 2.882 111.660 108.800 -0.038 0.000 2.132 226 G HA2 -0.204 3.757 3.960 0.002 0.000 0.234 226 G HA3 -0.204 3.757 3.960 0.002 0.000 0.234 226 G C 0.127 175.002 174.900 -0.041 0.000 0.989 226 G CA 0.286 45.368 45.100 -0.030 0.000 0.676 226 G HN 1.296 nan 8.290 nan 0.000 0.522 227 S N -1.093 114.566 115.700 -0.068 0.000 2.599 227 S HA 0.672 5.143 4.470 0.002 0.000 0.287 227 S C 0.037 174.550 174.600 -0.145 0.000 1.105 227 S CA -0.001 58.136 58.200 -0.105 0.000 0.899 227 S CB 1.656 64.775 63.200 -0.135 0.000 1.100 227 S HN 0.059 nan 8.310 nan 0.000 0.482 228 D N 1.023 121.286 120.400 -0.228 0.000 2.433 228 D HA 0.228 4.869 4.640 0.002 0.000 0.211 228 D C 0.348 176.239 176.300 -0.682 0.000 1.114 228 D CA 0.258 54.083 54.000 -0.293 0.000 0.837 228 D CB 0.272 41.027 40.800 -0.076 0.000 0.984 228 D HN 0.622 nan 8.370 nan 0.000 0.505 229 C N -1.092 117.746 119.300 -0.770 0.000 3.241 229 C HA 0.731 5.193 4.460 0.002 0.000 0.312 229 C C -0.244 174.440 174.990 -0.511 0.000 1.350 229 C CA -0.670 57.789 59.018 -0.931 0.000 1.415 229 C CB 1.449 28.112 27.740 -1.794 0.000 1.770 229 C HN -0.045 nan 8.230 nan 0.000 0.466 230 T N 2.263 116.577 114.554 -0.401 0.000 2.771 230 T HA 0.593 4.944 4.350 0.002 0.000 0.281 230 T C -0.048 174.497 174.700 -0.257 0.000 0.982 230 T CA 0.065 61.979 62.100 -0.310 0.000 0.978 230 T CB 1.231 69.892 68.868 -0.345 0.000 0.930 230 T HN 0.863 nan 8.240 nan 0.000 0.447 231 T N 4.199 118.609 114.554 -0.240 0.000 2.795 231 T HA 0.581 4.933 4.350 0.002 0.000 0.282 231 T C 0.106 174.673 174.700 -0.220 0.000 0.980 231 T CA -0.524 61.465 62.100 -0.184 0.000 1.012 231 T CB 0.461 69.246 68.868 -0.139 0.000 0.936 231 T HN 0.411 nan 8.240 nan 0.000 0.457 232 I N 2.293 122.764 120.570 -0.165 0.000 2.493 232 I HA 0.341 4.512 4.170 0.002 0.000 0.298 232 I C 0.051 176.083 176.117 -0.142 0.000 0.998 232 I CA -0.915 60.216 61.300 -0.283 0.000 1.137 232 I CB 1.684 39.429 38.000 -0.425 0.000 1.310 232 I HN 0.605 nan 8.210 nan 0.000 0.445 233 H N 5.208 124.087 119.070 -0.318 0.000 2.623 233 H HA 0.340 4.897 4.556 0.002 0.000 0.299 233 H C -1.229 173.971 175.328 -0.212 0.000 1.052 233 H CA -0.609 55.338 56.048 -0.168 0.000 1.231 233 H CB 0.880 30.585 29.762 -0.095 0.000 1.389 233 H HN 0.392 nan 8.280 nan 0.000 0.469 234 Y N 1.817 122.202 120.300 0.142 0.000 2.376 234 Y HA 0.176 4.727 4.550 0.002 0.000 0.325 234 Y C 0.394 176.313 175.900 0.033 0.000 1.199 234 Y CA -0.479 57.651 58.100 0.049 0.000 1.206 234 Y CB 1.071 39.557 38.460 0.043 0.000 1.229 234 Y HN 0.576 nan 8.280 nan 0.000 0.480 235 N N 0.757 119.528 118.700 0.118 0.000 2.284 235 N HA 0.374 5.115 4.740 0.002 0.000 0.300 235 N C -1.992 173.477 175.510 -0.069 0.000 1.047 235 N CA -0.822 52.280 53.050 0.087 0.000 0.821 235 N CB 1.498 40.030 38.487 0.075 0.000 1.337 235 N HN 0.392 nan 8.380 nan 0.000 0.482 236 Y N 1.365 121.725 120.300 0.099 0.000 2.341 236 Y HA 0.320 4.871 4.550 0.002 0.000 0.337 236 Y C 0.686 176.591 175.900 0.009 0.000 1.014 236 Y CA -0.755 57.380 58.100 0.059 0.000 1.111 236 Y CB 1.283 39.769 38.460 0.043 0.000 1.194 236 Y HN 0.442 nan 8.280 nan 0.000 0.462 237 M N 1.582 121.238 119.600 0.095 0.000 2.356 237 M HA 0.218 4.700 4.480 0.002 0.000 0.262 237 M C -0.668 175.542 176.300 -0.149 0.000 1.097 237 M CA 0.118 55.404 55.300 -0.023 0.000 0.991 237 M CB -0.397 32.193 32.600 -0.016 0.000 1.450 237 M HN 0.527 nan 8.290 nan 0.000 0.495 238 C N 0.273 119.536 119.300 -0.061 0.000 2.994 238 C HA 0.449 4.910 4.460 0.002 0.000 0.304 238 C C 0.391 175.380 174.990 -0.001 0.000 1.273 238 C CA -1.178 57.782 59.018 -0.097 0.000 1.537 238 C CB 1.867 29.659 27.740 0.086 0.000 2.001 238 C HN 0.463 nan 8.230 nan 0.000 0.471 239 N N 0.593 119.313 118.700 0.034 0.000 2.482 239 N HA 0.109 4.850 4.740 0.002 0.000 0.260 239 N C 0.885 176.434 175.510 0.064 0.000 1.236 239 N CA -0.188 52.897 53.050 0.058 0.000 0.938 239 N CB 0.684 39.223 38.487 0.086 0.000 1.128 239 N HN 0.613 nan 8.380 nan 0.000 0.448 240 S N 0.002 115.722 115.700 0.033 0.000 2.400 240 S HA -0.158 4.313 4.470 0.002 0.000 0.232 240 S C 1.782 176.413 174.600 0.050 0.000 1.025 240 S CA 1.314 59.532 58.200 0.030 0.000 0.993 240 S CB -0.212 62.983 63.200 -0.009 0.000 0.808 240 S HN 0.749 nan 8.310 nan 0.000 0.478 241 S N -0.349 115.383 115.700 0.053 0.000 2.562 241 S HA 0.089 4.560 4.470 0.002 0.000 0.221 241 S C 0.674 175.312 174.600 0.063 0.000 0.975 241 S CA -0.306 57.924 58.200 0.049 0.000 0.918 241 S CB -0.833 62.394 63.200 0.046 0.000 0.772 241 S HN 0.389 nan 8.310 nan 0.000 0.531 242 C N 3.711 123.069 119.300 0.097 0.000 2.519 242 C HA 0.145 4.606 4.460 0.002 0.000 0.402 242 C C 0.892 175.931 174.990 0.081 0.000 1.475 242 C CA -0.263 58.829 59.018 0.123 0.000 1.504 242 C CB -1.731 26.130 27.740 0.202 0.000 2.454 242 C HN 0.723 nan 8.230 nan 0.000 0.615 243 M N 4.530 124.161 119.600 0.053 0.000 2.238 243 M HA 0.362 4.843 4.480 0.002 0.000 0.350 243 M C 1.256 177.578 176.300 0.037 0.000 1.321 243 M CA 1.780 57.096 55.300 0.027 0.000 1.097 243 M CB 0.137 32.742 32.600 0.008 0.000 1.713 243 M HN 1.007 nan 8.290 nan 0.000 0.455 244 G N 2.893 111.709 108.800 0.028 0.000 2.176 244 G HA2 -0.228 3.734 3.960 0.002 0.000 0.253 244 G HA3 -0.228 3.734 3.960 0.002 0.000 0.253 244 G C 0.168 175.106 174.900 0.063 0.000 0.979 244 G CA 0.251 45.373 45.100 0.036 0.000 0.641 244 G HN 1.117 nan 8.290 nan 0.000 0.530 245 G N -0.835 108.014 108.800 0.082 0.000 3.069 245 G HA2 0.534 4.495 3.960 0.002 0.000 0.205 245 G HA3 0.534 4.495 3.960 0.002 0.000 0.205 245 G C 1.321 176.302 174.900 0.135 0.000 1.771 245 G CA 0.467 45.641 45.100 0.122 0.000 0.739 245 G HN 0.241 nan 8.290 nan 0.000 0.784 246 M N 0.259 119.959 119.600 0.165 0.000 2.319 246 M HA 0.071 4.552 4.480 0.002 0.000 0.265 246 M C 1.105 177.444 176.300 0.066 0.000 1.068 246 M CA 0.824 56.260 55.300 0.226 0.000 1.118 246 M CB -0.165 32.563 32.600 0.214 0.000 1.395 246 M HN 0.460 nan 8.290 nan 0.000 0.435 247 N N 1.920 120.640 118.700 0.034 0.000 2.714 247 N HA -0.237 4.504 4.740 0.002 0.000 0.252 247 N C -0.612 174.877 175.510 -0.035 0.000 1.014 247 N CA 1.100 54.140 53.050 -0.016 0.000 0.735 247 N CB -0.660 37.790 38.487 -0.062 0.000 0.924 247 N HN 0.523 nan 8.380 nan 0.000 0.540 248 R N -3.193 117.308 120.500 0.002 0.000 3.936 248 R HA -0.233 4.108 4.340 0.002 0.000 0.366 248 R C -0.587 175.709 176.300 -0.007 0.000 1.158 248 R CA 1.304 57.406 56.100 0.002 0.000 0.969 248 R CB -1.606 28.693 30.300 -0.002 0.000 1.504 248 R HN 0.483 nan 8.270 nan 0.000 0.538 249 R N 1.365 121.857 120.500 -0.012 0.000 2.265 249 R HA 0.262 4.603 4.340 0.002 0.000 0.314 249 R C -2.210 174.164 176.300 0.123 0.000 1.053 249 R CA -1.754 54.351 56.100 0.008 0.000 0.931 249 R CB 0.593 30.763 30.300 -0.216 0.000 1.024 249 R HN -0.123 nan 8.270 nan 0.000 0.457 250 P HA 0.095 nan 4.420 nan 0.000 0.272 250 P C -0.446 176.901 177.300 0.079 0.000 1.230 250 P CA -0.119 63.008 63.100 0.046 0.000 0.788 250 P CB 0.568 32.279 31.700 0.018 0.000 0.949 251 I N -2.016 118.529 120.570 -0.041 0.000 3.239 251 I HA 0.600 4.771 4.170 0.002 0.000 0.314 251 I C -1.141 174.890 176.117 -0.144 0.000 1.126 251 I CA -1.444 59.789 61.300 -0.111 0.000 0.973 251 I CB 1.748 39.616 38.000 -0.219 0.000 1.252 251 I HN 0.019 nan 8.210 nan 0.000 0.463 252 L N 1.134 122.257 121.223 -0.166 0.000 2.342 252 L HA 0.556 4.897 4.340 0.002 0.000 0.271 252 L C -0.410 176.283 176.870 -0.296 0.000 1.008 252 L CA -0.663 54.047 54.840 -0.217 0.000 0.818 252 L CB 2.123 44.098 42.059 -0.139 0.000 1.296 252 L HN 0.644 nan 8.230 nan 0.000 0.427 253 T N 3.125 117.361 114.554 -0.530 0.000 2.799 253 T HA 0.553 4.904 4.350 0.002 0.000 0.286 253 T C -0.072 174.363 174.700 -0.442 0.000 0.973 253 T CA -0.176 61.597 62.100 -0.544 0.000 1.035 253 T CB 0.824 69.212 68.868 -0.799 0.000 0.932 253 T HN 0.255 nan 8.240 nan 0.000 0.469 254 I N 4.551 125.002 120.570 -0.199 0.000 2.330 254 I HA 0.348 4.520 4.170 0.002 0.000 0.289 254 I C -0.340 175.788 176.117 0.018 0.000 1.001 254 I CA -0.796 60.472 61.300 -0.054 0.000 1.193 254 I CB 1.035 39.026 38.000 -0.015 0.000 1.345 254 I HN 0.344 nan 8.210 nan 0.000 0.461 255 I N 5.891 126.544 120.570 0.138 0.000 2.312 255 I HA 0.278 4.449 4.170 0.002 0.000 0.290 255 I C 0.362 176.627 176.117 0.246 0.000 1.008 255 I CA -0.291 61.146 61.300 0.227 0.000 1.226 255 I CB 1.179 39.409 38.000 0.384 0.000 1.371 255 I HN 0.531 nan 8.210 nan 0.000 0.468 256 T N 4.388 119.008 114.554 0.109 0.000 2.797 256 T HA 0.603 4.954 4.350 0.002 0.000 0.279 256 T C -0.471 174.108 174.700 -0.201 0.000 0.991 256 T CA -0.763 61.326 62.100 -0.018 0.000 0.979 256 T CB 2.171 71.039 68.868 0.001 0.000 0.943 256 T HN 0.290 nan 8.240 nan 0.000 0.444 257 L N 2.470 123.368 121.223 -0.541 0.000 2.292 257 L HA 0.569 4.911 4.340 0.002 0.000 0.284 257 L C -0.186 176.489 176.870 -0.325 0.000 1.065 257 L CA 0.251 54.713 54.840 -0.629 0.000 0.806 257 L CB 0.528 41.867 42.059 -1.200 0.000 1.175 257 L HN 0.806 nan 8.230 nan 0.000 0.431 258 E N 1.865 121.936 120.200 -0.214 0.000 2.367 258 E HA 0.331 4.683 4.350 0.002 0.000 0.273 258 E C -1.453 175.084 176.600 -0.104 0.000 0.903 258 E CA -0.894 55.438 56.400 -0.114 0.000 0.764 258 E CB 1.699 31.359 29.700 -0.067 0.000 1.252 258 E HN 0.695 nan 8.360 nan 0.000 0.446 259 D N -0.346 120.018 120.400 -0.061 0.000 2.451 259 D HA 0.016 4.657 4.640 0.002 0.000 0.259 259 D C 0.907 177.184 176.300 -0.038 0.000 1.201 259 D CA -0.443 53.525 54.000 -0.053 0.000 1.028 259 D CB 0.603 41.389 40.800 -0.023 0.000 1.095 259 D HN 0.328 nan 8.370 nan 0.000 0.539 260 S N -1.088 114.594 115.700 -0.031 0.000 2.507 260 S HA -0.113 4.358 4.470 0.002 0.000 0.235 260 S C 1.402 175.994 174.600 -0.013 0.000 0.988 260 S CA 0.590 58.777 58.200 -0.022 0.000 0.944 260 S CB -0.553 62.635 63.200 -0.019 0.000 0.762 260 S HN 0.368 nan 8.310 nan 0.000 0.526 261 S N 0.424 116.119 115.700 -0.009 0.000 2.548 261 S HA 0.446 4.918 4.470 0.002 0.000 0.215 261 S C 1.462 176.061 174.600 -0.002 0.000 0.976 261 S CA 0.322 58.520 58.200 -0.003 0.000 0.908 261 S CB 0.034 63.234 63.200 0.000 0.000 0.781 261 S HN 1.036 nan 8.310 nan 0.000 0.519 262 G N 2.390 111.186 108.800 -0.006 0.000 2.143 262 G HA2 -0.222 3.740 3.960 0.002 0.000 0.249 262 G HA3 -0.222 3.740 3.960 0.002 0.000 0.249 262 G C -0.215 174.687 174.900 0.003 0.000 0.981 262 G CA -0.419 44.679 45.100 -0.004 0.000 0.665 262 G HN 0.462 nan 8.290 nan 0.000 0.528 263 N N 0.028 118.731 118.700 0.005 0.000 2.508 263 N HA 0.386 5.127 4.740 0.002 0.000 0.264 263 N C 0.207 175.733 175.510 0.027 0.000 1.216 263 N CA -0.099 52.963 53.050 0.020 0.000 0.943 263 N CB 1.088 39.590 38.487 0.024 0.000 1.113 263 N HN 0.116 nan 8.380 nan 0.000 0.447 264 L N 1.942 123.202 121.223 0.062 0.000 2.367 264 L HA 0.156 4.498 4.340 0.002 0.000 0.275 264 L C 1.412 178.355 176.870 0.121 0.000 1.129 264 L CA 0.353 55.250 54.840 0.096 0.000 0.839 264 L CB 0.604 42.782 42.059 0.198 0.000 1.133 264 L HN 0.494 nan 8.230 nan 0.000 0.453 265 L N 2.284 123.517 121.223 0.016 0.000 2.609 265 L HA 0.480 4.821 4.340 0.002 0.000 0.230 265 L C 0.711 177.491 176.870 -0.150 0.000 1.087 265 L CA 0.083 54.937 54.840 0.023 0.000 0.874 265 L CB 0.327 42.391 42.059 0.007 0.000 1.114 265 L HN 0.751 nan 8.230 nan 0.000 0.488 266 G N 0.279 108.810 108.800 -0.448 0.000 2.633 266 G HA2 0.439 4.400 3.960 0.002 0.000 0.299 266 G HA3 0.439 4.400 3.960 0.002 0.000 0.299 266 G C -1.927 172.670 174.900 -0.505 0.000 1.501 266 G CA -0.562 44.104 45.100 -0.722 0.000 0.887 266 G HN -0.107 nan 8.290 nan 0.000 0.561 267 R N 1.048 121.325 120.500 -0.372 0.000 2.651 267 R HA 0.580 4.921 4.340 0.002 0.000 0.278 267 R C -1.546 174.896 176.300 0.237 0.000 1.010 267 R CA -0.820 55.328 56.100 0.080 0.000 0.896 267 R CB 1.848 32.254 30.300 0.177 0.000 1.211 267 R HN 0.579 nan 8.270 nan 0.000 0.456 268 N N 0.526 119.409 118.700 0.304 0.000 2.396 268 N HA 0.335 5.076 4.740 0.002 0.000 0.275 268 N C -1.711 173.949 175.510 0.250 0.000 1.218 268 N CA -0.395 52.794 53.050 0.231 0.000 0.812 268 N CB 2.499 41.061 38.487 0.125 0.000 1.592 268 N HN 0.714 nan 8.380 nan 0.000 0.480 269 S N 0.160 116.009 115.700 0.250 0.000 2.618 269 S HA 0.882 5.353 4.470 0.002 0.000 0.277 269 S C -1.300 173.509 174.600 0.348 0.000 1.138 269 S CA -0.697 57.623 58.200 0.199 0.000 0.844 269 S CB 1.767 65.009 63.200 0.070 0.000 1.127 269 S HN 0.467 nan 8.310 nan 0.000 0.474 270 F N -1.459 118.559 119.950 0.114 0.000 2.678 270 F HA 0.701 5.229 4.527 0.002 0.000 0.308 270 F C -0.750 175.055 175.800 0.008 0.000 1.118 270 F CA -1.012 57.039 58.000 0.086 0.000 0.959 270 F CB 0.924 39.998 39.000 0.123 0.000 1.305 270 F HN 0.795 nan 8.300 nan 0.000 0.443 271 E N 1.397 121.648 120.200 0.084 0.000 2.373 271 E HA 0.592 4.943 4.350 0.002 0.000 0.263 271 E C -1.462 175.081 176.600 -0.094 0.000 1.073 271 E CA -0.605 55.751 56.400 -0.072 0.000 0.894 271 E CB 1.458 31.109 29.700 -0.081 0.000 1.008 271 E HN 0.604 nan 8.360 nan 0.000 0.420 272 V N 4.329 124.107 119.914 -0.228 0.000 2.656 272 V HA 0.417 4.538 4.120 0.002 0.000 0.307 272 V C -0.348 175.524 176.094 -0.369 0.000 1.051 272 V CA -0.780 61.327 62.300 -0.322 0.000 0.893 272 V CB 1.723 33.265 31.823 -0.468 0.000 0.999 272 V HN 0.656 nan 8.190 nan 0.000 0.426 273 R N 3.349 123.566 120.500 -0.471 0.000 2.388 273 R HA 0.659 5.000 4.340 0.002 0.000 0.314 273 R C -1.624 174.536 176.300 -0.233 0.000 0.959 273 R CA -0.400 55.490 56.100 -0.350 0.000 0.851 273 R CB 1.768 31.811 30.300 -0.428 0.000 1.168 273 R HN 0.570 nan 8.270 nan 0.000 0.472 274 V N 5.297 125.113 119.914 -0.162 0.000 2.432 274 V HA 0.340 4.461 4.120 0.002 0.000 0.271 274 V C 0.383 176.475 176.094 -0.004 0.000 1.046 274 V CA -0.432 61.822 62.300 -0.077 0.000 0.945 274 V CB 0.294 32.089 31.823 -0.047 0.000 0.992 274 V HN 0.977 nan 8.190 nan 0.000 0.471 275 C N 2.474 121.794 119.300 0.035 0.000 3.332 275 C HA 0.865 5.326 4.460 0.002 0.000 0.329 275 C C 1.296 176.325 174.990 0.064 0.000 1.434 275 C CA -0.216 58.837 59.018 0.058 0.000 1.314 275 C CB 1.299 29.090 27.740 0.085 0.000 1.664 275 C HN 0.868 nan 8.230 nan 0.000 0.457 276 A N -0.818 122.039 122.820 0.061 0.000 1.968 276 A HA 0.195 4.516 4.320 0.002 0.000 0.217 276 A C 0.923 178.538 177.584 0.051 0.000 1.169 276 A CA 1.470 53.540 52.037 0.055 0.000 0.638 276 A CB -0.563 18.466 19.000 0.049 0.000 0.812 276 A HN 1.087 nan 8.150 nan 0.000 0.446 277 C N -0.197 119.136 119.300 0.054 0.000 2.816 277 C HA 0.404 4.865 4.460 0.002 0.000 0.255 277 C C -1.744 173.274 174.990 0.047 0.000 1.141 277 C CA -0.924 58.119 59.018 0.041 0.000 1.554 277 C CB 0.473 28.227 27.740 0.024 0.000 1.778 277 C HN 0.355 nan 8.230 nan 0.000 0.429 278 P HA -0.109 nan 4.420 nan 0.000 0.215 278 P C 1.716 178.988 177.300 -0.047 0.000 1.153 278 P CA 1.838 64.999 63.100 0.103 0.000 0.853 278 P CB 0.223 32.001 31.700 0.129 0.000 0.788 279 G N -0.178 108.593 108.800 -0.050 0.000 2.404 279 G HA2 -0.258 3.703 3.960 0.002 0.000 0.215 279 G HA3 -0.258 3.703 3.960 0.002 0.000 0.215 279 G C 1.752 176.573 174.900 -0.130 0.000 1.174 279 G CA 0.675 45.715 45.100 -0.099 0.000 0.780 279 G HN 0.192 nan 8.290 nan 0.000 0.537 280 R N 0.349 120.802 120.500 -0.077 0.000 2.096 280 R HA -0.128 4.213 4.340 0.002 0.000 0.240 280 R C 1.991 178.227 176.300 -0.106 0.000 1.139 280 R CA 2.080 58.138 56.100 -0.070 0.000 0.952 280 R CB -0.282 30.002 30.300 -0.028 0.000 0.854 280 R HN 0.225 nan 8.270 nan 0.000 0.436 281 D N -0.544 119.794 120.400 -0.102 0.000 2.149 281 D HA -0.132 4.509 4.640 0.002 0.000 0.201 281 D C 1.905 178.000 176.300 -0.341 0.000 0.972 281 D CA 0.911 54.869 54.000 -0.070 0.000 0.835 281 D CB -0.259 40.627 40.800 0.142 0.000 0.966 281 D HN 0.298 nan 8.370 nan 0.000 0.476 282 R N 1.072 121.054 120.500 -0.864 0.000 2.083 282 R HA -0.079 4.262 4.340 0.002 0.000 0.237 282 R C 2.186 178.173 176.300 -0.522 0.000 1.137 282 R CA 1.080 56.393 56.100 -1.311 0.000 0.951 282 R CB 0.063 29.636 30.300 -1.211 0.000 0.851 282 R HN 0.029 nan 8.270 nan 0.000 0.434 283 R N -0.337 119.967 120.500 -0.328 0.000 2.080 283 R HA -0.118 4.223 4.340 0.002 0.000 0.236 283 R C 2.332 178.555 176.300 -0.129 0.000 1.137 283 R CA 2.373 58.364 56.100 -0.181 0.000 0.943 283 R CB -0.626 29.599 30.300 -0.124 0.000 0.846 283 R HN 0.343 nan 8.270 nan 0.000 0.431 284 T N 0.497 114.986 114.554 -0.108 0.000 2.665 284 T HA -0.216 4.135 4.350 0.002 0.000 0.268 284 T C 1.692 176.370 174.700 -0.037 0.000 1.035 284 T CA 1.637 63.705 62.100 -0.054 0.000 1.151 284 T CB -0.206 68.647 68.868 -0.026 0.000 0.862 284 T HN 0.410 nan 8.240 nan 0.000 0.438 285 E N 0.600 120.778 120.200 -0.036 0.000 2.150 285 E HA -0.141 4.211 4.350 0.002 0.000 0.193 285 E C 2.144 178.741 176.600 -0.004 0.000 0.985 285 E CA 0.887 57.301 56.400 0.023 0.000 0.814 285 E CB 0.067 29.856 29.700 0.148 0.000 0.752 285 E HN 0.590 nan 8.360 nan 0.000 0.466 286 E N 0.211 120.378 120.200 -0.055 0.000 2.107 286 E HA -0.146 4.205 4.350 0.002 0.000 0.191 286 E C 1.979 178.556 176.600 -0.038 0.000 0.982 286 E CA 0.489 56.859 56.400 -0.050 0.000 0.809 286 E CB 0.047 29.698 29.700 -0.082 0.000 0.756 286 E HN 0.205 nan 8.360 nan 0.000 0.459 287 E N 1.109 121.284 120.200 -0.042 0.000 2.160 287 E HA -0.150 4.201 4.350 0.002 0.000 0.195 287 E C 1.522 178.112 176.600 -0.018 0.000 0.991 287 E CA 0.695 57.077 56.400 -0.030 0.000 0.810 287 E CB -0.210 29.471 29.700 -0.031 0.000 0.742 287 E HN 0.210 nan 8.360 nan 0.000 0.466 288 N N 0.468 119.161 118.700 -0.012 0.000 2.571 288 N HA -0.037 4.704 4.740 0.002 0.000 0.189 288 N C 1.688 177.198 175.510 -0.001 0.000 1.154 288 N CA 0.236 53.285 53.050 -0.002 0.000 0.907 288 N CB 0.006 38.497 38.487 0.006 0.000 0.977 288 N HN 0.233 nan 8.380 nan 0.000 0.449 289 L N -0.062 121.158 121.223 -0.005 0.000 2.313 289 L HA 0.040 4.381 4.340 0.002 0.000 0.214 289 L C 0.900 177.767 176.870 -0.006 0.000 1.119 289 L CA 0.399 55.236 54.840 -0.004 0.000 0.809 289 L CB 0.047 42.101 42.059 -0.008 0.000 0.933 289 L HN -0.039 nan 8.230 nan 0.000 0.449 290 R N 0.940 121.435 120.500 -0.008 0.000 2.490 290 R HA 0.147 4.488 4.340 0.002 0.000 0.280 290 R C 0.124 176.420 176.300 -0.006 0.000 1.077 290 R CA -0.066 56.029 56.100 -0.009 0.000 1.065 290 R CB 0.726 31.019 30.300 -0.011 0.000 1.003 290 R HN -0.064 nan 8.270 nan 0.000 0.470 291 K N 2.075 122.471 120.400 -0.005 0.000 2.201 291 K HA 0.201 4.522 4.320 0.002 0.000 0.278 291 K C 0.078 176.675 176.600 -0.005 0.000 1.027 291 K CA -0.239 56.046 56.287 -0.004 0.000 0.909 291 K CB 1.095 33.593 32.500 -0.003 0.000 1.062 291 K HN 0.519 nan 8.250 nan 0.000 0.465 292 K N 0.000 120.397 120.400 -0.005 0.000 2.780 292 K HA 0.000 4.321 4.320 0.002 0.000 0.191 292 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 292 K CB 0.000 nan 32.500 nan 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543